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Speed up md-relaxation test#190

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thempel merged 1 commit intomainfrom
timhempel/faster-test
Jan 20, 2026
Merged

Speed up md-relaxation test#190
thempel merged 1 commit intomainfrom
timhempel/faster-test

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@thempel thempel commented Jan 20, 2026

This PR removes the pre-equilibration steps at test time, and reduces local energy minimizer tolerance. Speedup is from 24s to ~4.5s on my sandbox [edit: from > 660s to 2.8s on CI] for test_mdrelax_integration in tests/test_mdrelax.py.

@thempel thempel requested a review from sarahnlewis January 20, 2026 14:39
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Summary

Summary
Generated on: 01/20/2026 - 14:52:25
Parser: Cobertura
Assemblies: 6
Classes: 25
Files: 25
Line coverage: 68.9% (1855 of 2689)
Covered lines: 1855
Uncovered lines: 834
Coverable lines: 2689
Total lines: 8850
Covered branches: 0
Total branches: 0
Method coverage: Feature is only available for sponsors

Coverage

src.bioemu - 80.3%
Name Line Branch
src.bioemu 80.3% ****
init.py 100%
chemgraph.py 100%
convert_chemgraph.py 70%
denoiser.py 97.8%
get_embeds.py 68.6%
md_utils.py 85.8%
model_utils.py 29.2%
models.py 94.1%
run_hpacker.py 0%
sample.py 50%
sde_lib.py 86.6%
seq_io.py 93.9%
shortcuts.py 100%
sidechain_relax.py 77.2%
so3_sde.py 90.3%
structure_module.py 84.3%
utils.py 59.3%
src.bioemu.colabfold_setup -
Name Line Branch
src.bioemu.colabfold_setup **** ****
init.py
src.bioemu.hpacker_setup - 58.8%
Name Line Branch
src.bioemu.hpacker_setup 58.8% ****
init.py
setup_hpacker.py 58.8%
src.bioemu.openfold.np - 44%
Name Line Branch
src.bioemu.openfold.np 44% ****
protein.py 31.2%
residue_constants.py 60.7%
src.bioemu.openfold.utils - 50.1%
Name Line Branch
src.bioemu.openfold.utils 50.1% ****
rigid_utils.py 50.1%
src.bioemu.training - 100%
Name Line Branch
src.bioemu.training 100% ****
foldedness.py 100%
loss.py 100%

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@sarahnlewis sarahnlewis left a comment

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LGTM and roughly halves the time to run the whole CI pipeline. Thank you!

@thempel thempel merged commit 05eaa43 into main Jan 20, 2026
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@thempel thempel deleted the timhempel/faster-test branch January 20, 2026 15:43
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2 participants